1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea

C16H17N3O4 — CID 99702023

IUPAC1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-11-9-13(19(22)23)7-8-14(11)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21)/t15-/m0/s1
InChIKeyYXGIHJMQGUCFOR-HNNXBMFYSA-N
MW315.33 g/mol
LogP2.76
Rot. Bonds5

About 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea

1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea (PubChem CID 99702023) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
PubChem CID99702023
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NC[C@H](O)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-11-9-13(19(22)23)7-8-14(11)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21)/t15-/m0/s1
InChIKeyYXGIHJMQGUCFOR-HNNXBMFYSA-N
XLogP2.76
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.76
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

N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
4-[(2-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122090156
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methyl-5-nitrophenyl)urea
CID 110890326
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8625648
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 23880166
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea (CID 99702023) is 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea is Cc1cc([N+](=O)[O-])ccc1NC(=O)NC[C@H](O)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea?
The InChIKey is YXGIHJMQGUCFOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11-9-13(19(22)23)7-8-14(11)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21)/t15-/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea?
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 99702023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).