2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid

C9H11ClN4O2 — CID 145351582

IUPAC2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid
SMILESCN(N)/N=C(\N)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H11ClN4O2/c1-14(12)13-8(11)6-3-2-5(10)4-7(6)9(15)16/h2-4H,12H2,1H3,(H2,11,13)(H,15,16)
InChIKeyDOVYAPBWIYFDNX-UHFFFAOYSA-N
MW242.67 g/mol
LogP0.46
Rot. Bonds3

About 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid

2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid (PubChem CID 145351582) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid
PubChem CID145351582
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid
SMILESCN(N)/N=C(\N)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H11ClN4O2/c1-14(12)13-8(11)6-3-2-5(10)4-7(6)9(15)16/h2-4H,12H2,1H3,(H2,11,13)(H,15,16)
InChIKeyDOVYAPBWIYFDNX-UHFFFAOYSA-N
XLogP0.46
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-carbamoyl-5-chlorobenzoic acid
CID 57087443
2-acetyl-5-chlorobenzoic acid
CID 11229391
N'-[amino(methyl)amino]-3,5-dichlorobenzenecarboximidamide
CID 143625634
2-aminooxycarbonyl-5-chlorobenzoic acid
CID 174257906
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
4-chloro-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61379027
2-acetyl-4-chlorobenzamide
CID 157282795

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid (CID 145351582) is 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid is CN(N)/N=C(\N)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid?
The InChIKey is DOVYAPBWIYFDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-14(12)13-8(11)6-3-2-5(10)4-7(6)9(15)16/h2-4H,12H2,1H3,(H2,11,13)(H,15,16).
What are the key properties of 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid?
2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid has a molecular weight of 242.67 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-5-chlorobenzoic acid is sourced from PubChem (CID 145351582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).