N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide

C16H13ClN4O6 — CID 20562801

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H13ClN4O6/c17-13-6-10(4-5-14(13)21(26)27)9-18-15(22)8-16(23)19-11-2-1-3-12(7-11)20(24)25/h1-7H,8-9H2,(H,18,22)(H,19,23)
InChIKeyBKKANOGUCHQTCO-UHFFFAOYSA-N
MW392.76 g/mol
LogP2.80
Rot. Bonds7

About N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide

N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide (PubChem CID 20562801) has the molecular formula C16H13ClN4O6 and a molecular weight of 392.76 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
PubChem CID20562801
Molecular FormulaC16H13ClN4O6
Molecular Weight392.76 g/mol
Exact Mass392.05
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide
SMILESO=C(CC(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C16H13ClN4O6/c17-13-6-10(4-5-14(13)21(26)27)9-18-15(22)8-16(23)19-11-2-1-3-12(7-11)20(24)25/h1-7H,8-9H2,(H,18,22)(H,19,23)
InChIKeyBKKANOGUCHQTCO-UHFFFAOYSA-N
XLogP2.80
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(2,4,5-trichlorophenyl)propanediamide
CID 20562807
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
3-(2,3-dichlorophenyl)-N-(3-nitrophenyl)propanamide
CID 38925954
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
2-(2-chloro-6-methylphenoxy)-N-(3-nitrophenyl)acetamide
CID 38113149

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide (CID 20562801) is N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide is O=C(CC(=O)Nc1cccc([N+](=O)[O-])c1)NCc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide?
The InChIKey is BKKANOGUCHQTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6/c17-13-6-10(4-5-14(13)21(26)27)9-18-15(22)8-16(23)19-11-2-1-3-12(7-11)20(24)25/h1-7H,8-9H2,(H,18,22)(H,19,23).
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide?
N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide has a molecular weight of 392.76 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N'-(3-nitrophenyl)propanediamide is sourced from PubChem (CID 20562801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).