1H-imidazole-5-carboxylic acid;pentan-1-amine

C9H17N3O2 — CID 174820099

IUPAC1H-imidazole-5-carboxylic acid;pentan-1-amine
SMILESCCCCCN.O=C(O)c1cnc[nH]1
InChIInChI=1S/C5H13N.C4H4N2O2/c1-2-3-4-5-6;7-4(8)3-1-5-2-6-3/h2-6H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyTWCNITCANSYFQD-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.24
Rot. Bonds4

About 1H-imidazole-5-carboxylic acid;pentan-1-amine

1H-imidazole-5-carboxylic acid;pentan-1-amine (PubChem CID 174820099) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1H-imidazole-5-carboxylic acid;pentan-1-amine.

Molecular Properties

Compound Name1H-imidazole-5-carboxylic acid;pentan-1-amine
PubChem CID174820099
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name1H-imidazole-5-carboxylic acid;pentan-1-amine
SMILESCCCCCN.O=C(O)c1cnc[nH]1
InChIInChI=1S/C5H13N.C4H4N2O2/c1-2-3-4-5-6;7-4(8)3-1-5-2-6-3/h2-6H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyTWCNITCANSYFQD-UHFFFAOYSA-N
XLogP1.24
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
N,N-dipentyl-1H-imidazole-5-carboxamide
CID 25129631
butyl 1H-imidazole-5-carboxylate
CID 22988126
1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
CID 70981006
1H-imidazole-5-carboxamide;(Z)-octadec-9-enoic acid
CID 12800174
1-(1H-imidazol-5-yl)octadec-9-en-1-one
CID 54081693
decan-1-amine;1,3-thiazole-5-carboxylic acid
CID 161100168
octan-1-amine;propanoic acid
CID 87949597
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
N,N-diethylethanamine;1H-imidazole-5-carboxamide
CID 68977310
ethyl 1H-imidazole-5-carboxylate;molecular hydrogen
CID 164601521

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carboxylic acid;pentan-1-amine?
The IUPAC name of 1H-imidazole-5-carboxylic acid;pentan-1-amine (CID 174820099) is 1H-imidazole-5-carboxylic acid;pentan-1-amine.
What is the SMILES notation for 1H-imidazole-5-carboxylic acid;pentan-1-amine?
The canonical SMILES for 1H-imidazole-5-carboxylic acid;pentan-1-amine is CCCCCN.O=C(O)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carboxylic acid;pentan-1-amine?
The InChIKey is TWCNITCANSYFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C4H4N2O2/c1-2-3-4-5-6;7-4(8)3-1-5-2-6-3/h2-6H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-5-carboxylic acid;pentan-1-amine?
1H-imidazole-5-carboxylic acid;pentan-1-amine has a molecular weight of 199.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carboxylic acid;pentan-1-amine is sourced from PubChem (CID 174820099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).