1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea

C16H16ClN3O4 — CID 111452733

IUPAC1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N[C@H](CCO)c1ccccc1
InChIInChI=1S/C16H16ClN3O4/c17-13-7-6-12(10-15(13)20(23)24)18-16(22)19-14(8-9-21)11-4-2-1-3-5-11/h1-7,10,14,21H,8-9H2,(H2,18,19,22)/t14-/m1/s1
InChIKeyVBUXVFHOWBHNRQ-CQSZACIVSA-N
MW349.77 g/mol
LogP3.49
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea

1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea (PubChem CID 111452733) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
PubChem CID111452733
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N[C@H](CCO)c1ccccc1
InChIInChI=1S/C16H16ClN3O4/c17-13-7-6-12(10-15(13)20(23)24)18-16(22)19-14(8-9-21)11-4-2-1-3-5-11/h1-7,10,14,21H,8-9H2,(H2,18,19,22)/t14-/m1/s1
InChIKeyVBUXVFHOWBHNRQ-CQSZACIVSA-N
XLogP3.49
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.49
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

(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-phenylurea
CID 111450283
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(4-methylphenyl)urea
CID 111450296
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
1-(3-bromophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452513
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840820
1-(4-chloro-2-methylphenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111452600

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea (CID 111452733) is 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N[C@H](CCO)c1ccccc1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The InChIKey is VBUXVFHOWBHNRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-13-7-6-12(10-15(13)20(23)24)18-16(22)19-14(8-9-21)11-4-2-1-3-5-11/h1-7,10,14,21H,8-9H2,(H2,18,19,22)/t14-/m1/s1.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[(1R)-3-hydroxy-1-phenylpropyl]urea has a molecular weight of 349.77 g/mol, XLogP of 3.49, 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-[(1R)-3-hydroxy-1-phenylpropyl]urea is sourced from PubChem (CID 111452733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).