(3-chlorophenyl)carbamoyliminocarbamic acid

C8H6ClN3O3 — CID 69123741

IUPAC(3-chlorophenyl)carbamoyliminocarbamic acid
SMILESO=C(O)N=NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3O3/c9-5-2-1-3-6(4-5)10-7(13)11-12-8(14)15/h1-4H,(H,10,13)(H,14,15)
InChIKeyFDZHAILJBOWHLO-UHFFFAOYSA-N
MW227.61 g/mol
LogP3.00
Rot. Bonds1

About (3-chlorophenyl)carbamoyliminocarbamic acid

(3-chlorophenyl)carbamoyliminocarbamic acid (PubChem CID 69123741) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is (3-chlorophenyl)carbamoyliminocarbamic acid.

Molecular Properties

Compound Name(3-chlorophenyl)carbamoyliminocarbamic acid
PubChem CID69123741
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name(3-chlorophenyl)carbamoyliminocarbamic acid
SMILESO=C(O)N=NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3O3/c9-5-2-1-3-6(4-5)10-7(13)11-12-8(14)15/h1-4H,(H,10,13)(H,14,15)
InChIKeyFDZHAILJBOWHLO-UHFFFAOYSA-N
XLogP3.00
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-phenyliminourea
CID 10801288
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
methyl N-(3-chlorophenyl)carbamate
CID 16529
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
N-(3-chlorophenyl)-1-methylphosphanylformamide
CID 138970843
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
CID 54727747
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
amino-[(3-chlorophenyl)carbamoyl]carbamic acid
CID 69123745
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)carbamoyliminocarbamic acid?
The IUPAC name of (3-chlorophenyl)carbamoyliminocarbamic acid (CID 69123741) is (3-chlorophenyl)carbamoyliminocarbamic acid.
What is the SMILES notation for (3-chlorophenyl)carbamoyliminocarbamic acid?
The canonical SMILES for (3-chlorophenyl)carbamoyliminocarbamic acid is O=C(O)N=NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)carbamoyliminocarbamic acid?
The InChIKey is FDZHAILJBOWHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c9-5-2-1-3-6(4-5)10-7(13)11-12-8(14)15/h1-4H,(H,10,13)(H,14,15).
What are the key properties of (3-chlorophenyl)carbamoyliminocarbamic acid?
(3-chlorophenyl)carbamoyliminocarbamic acid has a molecular weight of 227.61 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)carbamoyliminocarbamic acid is sourced from PubChem (CID 69123741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).