[3-[(3-nitrophenyl)methylamino]phenyl]urea

C14H14N4O3 — CID 43744457

IUPAC[3-[(3-nitrophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N4O3/c15-14(19)17-12-5-2-4-11(8-12)16-9-10-3-1-6-13(7-10)18(20)21/h1-8,16H,9H2,(H3,15,17,19)
InChIKeyRLWCLCZLONFLHC-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.70
Rot. Bonds5

About [3-[(3-nitrophenyl)methylamino]phenyl]urea

[3-[(3-nitrophenyl)methylamino]phenyl]urea (PubChem CID 43744457) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is [3-[(3-nitrophenyl)methylamino]phenyl]urea.

Molecular Properties

Compound Name[3-[(3-nitrophenyl)methylamino]phenyl]urea
PubChem CID43744457
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name[3-[(3-nitrophenyl)methylamino]phenyl]urea
SMILESNC(=O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14N4O3/c15-14(19)17-12-5-2-4-11(8-12)16-9-10-3-1-6-13(7-10)18(20)21/h1-8,16H,9H2,(H3,15,17,19)
InChIKeyRLWCLCZLONFLHC-UHFFFAOYSA-N
XLogP2.70
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
N-[3-(carbamoylamino)phenyl]-2-(4-nitrophenyl)acetamide
CID 34110855
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
[3-[(3,4-dichlorophenyl)methylamino]phenyl]urea
CID 43744497
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
3-(3-nitroanilino)propanamide
CID 21238871
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686

Frequently Asked Questions

What is the IUPAC name of [3-[(3-nitrophenyl)methylamino]phenyl]urea?
The IUPAC name of [3-[(3-nitrophenyl)methylamino]phenyl]urea (CID 43744457) is [3-[(3-nitrophenyl)methylamino]phenyl]urea.
What is the SMILES notation for [3-[(3-nitrophenyl)methylamino]phenyl]urea?
The canonical SMILES for [3-[(3-nitrophenyl)methylamino]phenyl]urea is NC(=O)Nc1cccc(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [3-[(3-nitrophenyl)methylamino]phenyl]urea?
The InChIKey is RLWCLCZLONFLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-14(19)17-12-5-2-4-11(8-12)16-9-10-3-1-6-13(7-10)18(20)21/h1-8,16H,9H2,(H3,15,17,19).
What are the key properties of [3-[(3-nitrophenyl)methylamino]phenyl]urea?
[3-[(3-nitrophenyl)methylamino]phenyl]urea has a molecular weight of 286.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-nitrophenyl)methylamino]phenyl]urea is sourced from PubChem (CID 43744457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).