(3-chloroanilino)carbamic acid

C7H7ClN2O2 — CID 23031912

IUPAC(3-chloroanilino)carbamic acid
SMILESO=C(O)NNc1cccc(Cl)c1
InChIInChI=1S/C7H7ClN2O2/c8-5-2-1-3-6(4-5)9-10-7(11)12/h1-4,9-10H,(H,11,12)
InChIKeyIJWOJIBKJVTQDI-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.93
Rot. Bonds2

About (3-chloroanilino)carbamic acid

(3-chloroanilino)carbamic acid (PubChem CID 23031912) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is (3-chloroanilino)carbamic acid.

Molecular Properties

Compound Name(3-chloroanilino)carbamic acid
PubChem CID23031912
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name(3-chloroanilino)carbamic acid
SMILESO=C(O)NNc1cccc(Cl)c1
InChIInChI=1S/C7H7ClN2O2/c8-5-2-1-3-6(4-5)9-10-7(11)12/h1-4,9-10H,(H,11,12)
InChIKeyIJWOJIBKJVTQDI-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 57269014
N'-(3-chlorophenyl)-2-cyclopropylacetohydrazide
CID 67066751
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
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N-(3-chlorophenyl)acetamide;N-phenylacetamide
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1-(3-chlorophenyl)-2-fluorohydrazine;hydrochloride
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N'-(3-chlorophenyl)-5-(4-chlorophenyl)thiophene-2-carbohydrazide
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3-amino-N'-(3-chlorophenyl)pyrazine-2-carbohydrazide
CID 43054084
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
N'-(3-chlorophenyl)-2-hydroxy-4-methoxybenzohydrazide
CID 43054057
N'-(3-chlorophenyl)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetohydrazide
CID 3264601
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
(3-chlorophenyl)carbamoyliminocarbamic acid
CID 69123741

Frequently Asked Questions

What is the IUPAC name of (3-chloroanilino)carbamic acid?
The IUPAC name of (3-chloroanilino)carbamic acid (CID 23031912) is (3-chloroanilino)carbamic acid.
What is the SMILES notation for (3-chloroanilino)carbamic acid?
The canonical SMILES for (3-chloroanilino)carbamic acid is O=C(O)NNc1cccc(Cl)c1.
What is the InChIKey of (3-chloroanilino)carbamic acid?
The InChIKey is IJWOJIBKJVTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-5-2-1-3-6(4-5)9-10-7(11)12/h1-4,9-10H,(H,11,12).
What are the key properties of (3-chloroanilino)carbamic acid?
(3-chloroanilino)carbamic acid has a molecular weight of 186.60 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloroanilino)carbamic acid is sourced from PubChem (CID 23031912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).