(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride

C9H9ClN2O6 — CID 70634064

IUPAC(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
SMILESCOc1ccc(C(=O)NC(=O)O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H8N2O6.ClH/c1-17-7-3-2-5(4-6(7)11(15)16)8(12)10-9(13)14;/h2-4H,1H3,(H,10,12)(H,13,14);1H
InChIKeyVQANBRIGLKMTMD-UHFFFAOYSA-N
MW276.63 g/mol
LogP1.43
Rot. Bonds3

About (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride

(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride (PubChem CID 70634064) has the molecular formula C9H9ClN2O6 and a molecular weight of 276.63 g/mol. Its IUPAC name is (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
PubChem CID70634064
Molecular FormulaC9H9ClN2O6
Molecular Weight276.63 g/mol
Exact Mass276.01
IUPAC Name(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
SMILESCOc1ccc(C(=O)NC(=O)O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H8N2O6.ClH/c1-17-7-3-2-5(4-6(7)11(15)16)8(12)10-9(13)14;/h2-4H,1H3,(H,10,12)(H,13,14);1H
InChIKeyVQANBRIGLKMTMD-UHFFFAOYSA-N
XLogP1.43
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.63
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
4-methoxy-N'-methyl-3-nitro-N'-phenylbenzohydrazide
CID 17432301
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride?
The IUPAC name of (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride (CID 70634064) is (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride.
What is the SMILES notation for (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride?
The canonical SMILES for (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride is COc1ccc(C(=O)NC(=O)O)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride?
The InChIKey is VQANBRIGLKMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6.ClH/c1-17-7-3-2-5(4-6(7)11(15)16)8(12)10-9(13)14;/h2-4H,1H3,(H,10,12)(H,13,14);1H.
What are the key properties of (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride?
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride has a molecular weight of 276.63 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride is sourced from PubChem (CID 70634064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).