N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide

C16H14ClN3O6 — CID 139248399

IUPACN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide
SMILESO=C(NC(CO)Cc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c17-12-3-1-10(2-4-12)5-13(9-21)18-16(22)11-6-14(19(23)24)8-15(7-11)20(25)26/h1-4,6-8,13,21H,5,9H2,(H,18,22)
InChIKeyOBGUJWZDYSVHMC-UHFFFAOYSA-N
MW379.76 g/mol
LogP2.49
Rot. Bonds7

About N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide

N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 139248399) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide
PubChem CID139248399
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide
SMILESO=C(NC(CO)Cc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c17-12-3-1-10(2-4-12)5-13(9-21)18-16(22)11-6-14(19(23)24)8-15(7-11)20(25)26/h1-4,6-8,13,21H,5,9H2,(H,18,22)
InChIKeyOBGUJWZDYSVHMC-UHFFFAOYSA-N
XLogP2.49
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
CID 157477588
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
4-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673887
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide (CID 139248399) is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide is O=C(NC(CO)Cc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is OBGUJWZDYSVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c17-12-3-1-10(2-4-12)5-13(9-21)18-16(22)11-6-14(19(23)24)8-15(7-11)20(25)26/h1-4,6-8,13,21H,5,9H2,(H,18,22).
What are the key properties of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide?
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 379.76 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 139248399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).