3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C19H19Cl3N2O7 — CID 67938179

IUPAC3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H12Cl2N2O5.C8H7ClO2/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;9-5-6-2-1-3-7(4-6)8(10)11/h1-4,8-10,16-17H,5H2,(H,14,18);1-4H,5H2,(H,10,11)/t8-,9-;/m1./s1
InChIKeyGUYBGVJHWWHGNT-VTLYIQCISA-N
MW493.73 g/mol
LogP3.03
Rot. Bonds8

About 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (PubChem CID 67938179) has the molecular formula C19H19Cl3N2O7 and a molecular weight of 493.73 g/mol. Its IUPAC name is 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
PubChem CID67938179
Molecular FormulaC19H19Cl3N2O7
Molecular Weight493.73 g/mol
Exact Mass492.03
IUPAC Name3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H12Cl2N2O5.C8H7ClO2/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;9-5-6-2-1-3-7(4-6)8(10)11/h1-4,8-10,16-17H,5H2,(H,14,18);1-4H,5H2,(H,10,11)/t8-,9-;/m1./s1
InChIKeyGUYBGVJHWWHGNT-VTLYIQCISA-N
XLogP3.03
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87590162
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 2-phenylacetate
CID 165348290
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The IUPAC name of 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (CID 67938179) is 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.
What is the SMILES notation for 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The canonical SMILES for 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.O=C(O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The InChIKey is GUYBGVJHWWHGNT-VTLYIQCISA-N. The full InChI is InChI=1S/C11H12Cl2N2O5.C8H7ClO2/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;9-5-6-2-1-3-7(4-6)8(10)11/h1-4,8-10,16-17H,5H2,(H,14,18);1-4H,5H2,(H,10,11)/t8-,9-;/m1./s1.
What are the key properties of 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 493.73 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)benzoic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 67938179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).