1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea

C12H16ClN3O4 — CID 111473100

IUPAC1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-8(4-5-17)7-14-12(18)15-9-2-3-10(13)11(6-9)16(19)20/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15,18)
InChIKeyAGXLXWZXQCDWEX-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.39
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea

1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111473100) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111473100
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-8(4-5-17)7-14-12(18)15-9-2-3-10(13)11(6-9)16(19)20/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15,18)
InChIKeyAGXLXWZXQCDWEX-UHFFFAOYSA-N
XLogP2.39
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.39
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

1-(3-bromo-4-chlorophenyl)-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 97320276
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452733
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
1-(4-chloro-3-nitrophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890610
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea (CID 111473100) is 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is AGXLXWZXQCDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-8(4-5-17)7-14-12(18)15-9-2-3-10(13)11(6-9)16(19)20/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15,18).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 301.73 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111473100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).