1-aminoethylurea;(4-nitrophenyl)-phenylmethanone

C16H18N4O4 — CID 174426591

IUPAC1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
SMILESCC(N)NC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C3H9N3O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(4)6-3(5)7/h1-9H;2H,4H2,1H3,(H3,5,6,7)
InChIKeyNCYFAVSTXXGANX-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.79
Rot. Bonds4

About 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone

1-aminoethylurea;(4-nitrophenyl)-phenylmethanone (PubChem CID 174426591) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
PubChem CID174426591
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
SMILESCC(N)NC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C3H9N3O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(4)6-3(5)7/h1-9H;2H,4H2,1H3,(H3,5,6,7)
InChIKeyNCYFAVSTXXGANX-UHFFFAOYSA-N
XLogP1.79
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
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CID 162340702
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
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carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
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CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
CID 157315680

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone (CID 174426591) is 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone is CC(N)NC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone?
The InChIKey is NCYFAVSTXXGANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H9N3O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2(4)6-3(5)7/h1-9H;2H,4H2,1H3,(H3,5,6,7).
What are the key properties of 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone?
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone has a molecular weight of 330.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylurea;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174426591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).