4,4'-Dinitrocarbanilide

C13H10N4O5 — CID 9509

IUPAC1,3-bis(4-nitrophenyl)urea
SMILESC1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
InChIKeyJEZZOKXIXNSKQD-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.10
Rot. Bonds2

About 4,4'-Dinitrocarbanilide

4,4'-Dinitrocarbanilide (PubChem CID 9509) has the molecular formula C13H10N4O5 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1,3-bis(4-nitrophenyl)urea.

Molecular Properties

Compound Name4,4'-Dinitrocarbanilide
PubChem CID9509
Molecular FormulaC13H10N4O5
Molecular Weight302.24 g/mol
Exact Mass302.07
IUPAC Name1,3-bis(4-nitrophenyl)urea
SMILESC1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
InChIKeyJEZZOKXIXNSKQD-UHFFFAOYSA-N
XLogP2.10
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity379

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

Nicarbazin
CID 9507
Carbanilide
CID 7595
4-Nitrodiphenylamine
CID 13271
4-Nitroacetanilide
CID 7691
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
4-nitro-N-(4-nitrophenyl)aniline
CID 235381
N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 763210
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811
N-(4-nitrophenyl)acrylamide
CID 82198
1,3-Bis(3-nitrophenyl)urea
CID 237811
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1-(4-Nitrophenyl)-3-phenylurea
CID 233601

Frequently Asked Questions

What is the IUPAC name of 4,4'-Dinitrocarbanilide?
The IUPAC name of 4,4'-Dinitrocarbanilide (CID 9509) is 1,3-bis(4-nitrophenyl)urea.
What is the SMILES notation for 4,4'-Dinitrocarbanilide?
The canonical SMILES for 4,4'-Dinitrocarbanilide is C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4,4'-Dinitrocarbanilide?
The InChIKey is JEZZOKXIXNSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18).
What are the key properties of 4,4'-Dinitrocarbanilide?
4,4'-Dinitrocarbanilide has a molecular weight of 302.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'-Dinitrocarbanilide is sourced from PubChem (CID 9509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).