[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid

C15H13N3O6 — CID 174223547

IUPAC[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O6/c19-14(20)16-9-10-1-3-11(4-2-10)17-15(21)24-13-7-5-12(6-8-13)18(22)23/h1-8,16H,9H2,(H,17,21)(H,19,20)
InChIKeyVWAZOMXPISSZDN-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.97
Rot. Bonds5

About [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid

[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid (PubChem CID 174223547) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
PubChem CID174223547
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O6/c19-14(20)16-9-10-1-3-11(4-2-10)17-15(21)24-13-7-5-12(6-8-13)18(22)23/h1-8,16H,9H2,(H,17,21)(H,19,20)
InChIKeyVWAZOMXPISSZDN-UHFFFAOYSA-N
XLogP2.97
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid?
The IUPAC name of [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid (CID 174223547) is [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid?
The InChIKey is VWAZOMXPISSZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c19-14(20)16-9-10-1-3-11(4-2-10)17-15(21)24-13-7-5-12(6-8-13)18(22)23/h1-8,16H,9H2,(H,17,21)(H,19,20).
What are the key properties of [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid?
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid has a molecular weight of 331.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid is sourced from PubChem (CID 174223547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).