2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene

C18H26Cl2N2O5 — CID 70286435

IUPAC2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene
SMILESC=CCCCCC.O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2N2O5.C7H14/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;1-3-5-7-6-4-2/h1-4,8-10,16-17H,5H2,(H,14,18);3H,1,4-7H2,2H3/t8-,9-;/m1./s1
InChIKeyWUYWMRJBALYJPH-VTLYIQCISA-N
MW421.32 g/mol
LogP3.66
Rot. Bonds10

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

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene (PubChem CID 70286435) has the molecular formula C18H26Cl2N2O5 and a molecular weight of 421.32 g/mol. Its IUPAC name is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene.

Molecular Properties

Compound Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene
PubChem CID70286435
Molecular FormulaC18H26Cl2N2O5
Molecular Weight421.32 g/mol
Exact Mass420.12
IUPAC Name2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene
SMILESC=CCCCCC.O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2N2O5.C7H14/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;1-3-5-7-6-4-2/h1-4,8-10,16-17H,5H2,(H,14,18);3H,1,4-7H2,2H3/t8-,9-;/m1./s1
InChIKeyWUYWMRJBALYJPH-VTLYIQCISA-N
XLogP3.66
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-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
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;2-sulfanylacetic acid
CID 88666679
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
aniline;cobalt;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;platinum
CID 175608739
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
2,2-dichloro-N-[1-hydroxy-1-(4-nitrophenyl)-3-trimethylsilyloxypropan-2-yl]acetamide
CID 552461

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene?
The IUPAC name of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene (CID 70286435) is 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene.
What is the SMILES notation for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene?
The canonical SMILES for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene is C=CCCCCC.O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene?
The InChIKey is WUYWMRJBALYJPH-VTLYIQCISA-N. The full InChI is InChI=1S/C11H12Cl2N2O5.C7H14/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;1-3-5-7-6-4-2/h1-4,8-10,16-17H,5H2,(H,14,18);3H,1,4-7H2,2H3/t8-,9-;/m1./s1.
What are the key properties of 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene?
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene has a molecular weight of 421.32 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hept-1-ene is sourced from PubChem (CID 70286435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).