2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C15H11ClN4O4 — CID 87458167

IUPAC2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C15H11ClN4O4/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24/h1-6H,7-8H2,(H,21,22)
InChIKeyLQUVZGXCDXVREE-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.51
Rot. Bonds5

About 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 87458167) has the molecular formula C15H11ClN4O4 and a molecular weight of 346.73 g/mol. Its IUPAC name is 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
PubChem CID87458167
Molecular FormulaC15H11ClN4O4
Molecular Weight346.73 g/mol
Exact Mass346.05
IUPAC Name2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
InChIInChI=1S/C15H11ClN4O4/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24/h1-6H,7-8H2,(H,21,22)
InChIKeyLQUVZGXCDXVREE-UHFFFAOYSA-N
XLogP2.51
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 87458167) is 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.
What is the InChIKey of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The InChIKey is LQUVZGXCDXVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4/c16-14-11(8-13(21)22)15-17-5-6-19(15)12(18-14)7-9-1-3-10(4-2-9)20(23)24/h1-6H,7-8H2,(H,21,22).
What are the key properties of 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 346.73 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 87458167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).