2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid

C22H17N5O5 — CID 135430716

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1
InChIInChI=1S/C22H17N5O5/c23-21(24)13-4-5-17-18(10-13)26-22(25-17)16-7-11(8-19(28)29)6-15(20(16)30)12-2-1-3-14(9-12)27(31)32/h1-7,9-10,30H,8H2,(H3,23,24)(H,25,26)(H,28,29)
InChIKeyRQCZRRWVWILIAI-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (PubChem CID 135430716) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
PubChem CID135430716
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1
InChIInChI=1S/C22H17N5O5/c23-21(24)13-4-5-17-18(10-13)26-22(25-17)16-7-11(8-19(28)29)6-15(20(16)30)12-2-1-3-14(9-12)27(31)32/h1-7,9-10,30H,8H2,(H3,23,24)(H,25,26)(H,28,29)
InChIKeyRQCZRRWVWILIAI-UHFFFAOYSA-N
XLogP3.42
TPSA179.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid (CID 135430716) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(CC(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
The InChIKey is RQCZRRWVWILIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c23-21(24)13-4-5-17-18(10-13)26-22(25-17)16-7-11(8-19(28)29)6-15(20(16)30)12-2-1-3-14(9-12)27(31)32/h1-7,9-10,30H,8H2,(H3,23,24)(H,25,26)(H,28,29).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid has a molecular weight of 431.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-nitrophenyl)phenyl]acetic acid is sourced from PubChem (CID 135430716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).