N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C11H14N2O5 — CID 4335

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)
InChIKeyPIVQDUYOEIAFDM-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.13
Rot. Bonds5

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (PubChem CID 4335) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
PubChem CID4335
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)
InChIKeyPIVQDUYOEIAFDM-UHFFFAOYSA-N
XLogP0.13
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
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
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2,4,6-trimethylphenyl)urea
CID 6611997

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (CID 4335) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The InChIKey is PIVQDUYOEIAFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 254.24 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 4335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).