(2-isocyanatophenyl)carbamic acid;hydrochloride

C8H7ClN2O3 — CID 88747466

IUPAC(2-isocyanatophenyl)carbamic acid;hydrochloride
SMILESCl.O=C=Nc1ccccc1NC(=O)O
InChIInChI=1S/C8H6N2O3.ClH/c11-5-9-6-3-1-2-4-7(6)10-8(12)13;/h1-4,10H,(H,12,13);1H
InChIKeyBBEZYZYVJCAZIH-UHFFFAOYSA-N
MW214.61 g/mol
LogP2.17
Rot. Bonds2

About (2-isocyanatophenyl)carbamic acid;hydrochloride

(2-isocyanatophenyl)carbamic acid;hydrochloride (PubChem CID 88747466) has the molecular formula C8H7ClN2O3 and a molecular weight of 214.61 g/mol. Its IUPAC name is (2-isocyanatophenyl)carbamic acid;hydrochloride.

Molecular Properties

Compound Name(2-isocyanatophenyl)carbamic acid;hydrochloride
PubChem CID88747466
Molecular FormulaC8H7ClN2O3
Molecular Weight214.61 g/mol
Exact Mass214.01
IUPAC Name(2-isocyanatophenyl)carbamic acid;hydrochloride
SMILESCl.O=C=Nc1ccccc1NC(=O)O
InChIInChI=1S/C8H6N2O3.ClH/c11-5-9-6-3-1-2-4-7(6)10-8(12)13;/h1-4,10H,(H,12,13);1H
InChIKeyBBEZYZYVJCAZIH-UHFFFAOYSA-N
XLogP2.17
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(2-isocyanatophenyl)-3-methylbutanamide
CID 169352902
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;ethene
CID 159765986
4-(2-isocyanatoanilino)cyclohexan-1-ol
CID 169355216
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
CID 169353501
2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
CID 169354557
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
(2-bromophenyl)carbamic acid
CID 15021878
[2-(benzenesulfonyl)phenyl]carbamic acid;hydrochloride
CID 140973464
2-isocyanatobenzamide
CID 86757594
N-(3,5-dimethylphenyl)-2-isocyanatobenzamide
CID 169354556

Frequently Asked Questions

What is the IUPAC name of (2-isocyanatophenyl)carbamic acid;hydrochloride?
The IUPAC name of (2-isocyanatophenyl)carbamic acid;hydrochloride (CID 88747466) is (2-isocyanatophenyl)carbamic acid;hydrochloride.
What is the SMILES notation for (2-isocyanatophenyl)carbamic acid;hydrochloride?
The canonical SMILES for (2-isocyanatophenyl)carbamic acid;hydrochloride is Cl.O=C=Nc1ccccc1NC(=O)O.
What is the InChIKey of (2-isocyanatophenyl)carbamic acid;hydrochloride?
The InChIKey is BBEZYZYVJCAZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3.ClH/c11-5-9-6-3-1-2-4-7(6)10-8(12)13;/h1-4,10H,(H,12,13);1H.
What are the key properties of (2-isocyanatophenyl)carbamic acid;hydrochloride?
(2-isocyanatophenyl)carbamic acid;hydrochloride has a molecular weight of 214.61 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanatophenyl)carbamic acid;hydrochloride is sourced from PubChem (CID 88747466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).