(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate

C20H14ClN5O4 — CID 90450869

IUPAC(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate
SMILESCc1cnc2nc(-c3cc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H14ClN5O4/c1-11-8-17-19(22-10-11)25-18(24-17)15-9-12(2-7-16(15)21)23-20(27)30-14-5-3-13(4-6-14)26(28)29/h2-10H,1H3,(H,23,27)(H,22,24,25)
InChIKeyGLQFNEGOOOJAER-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.11
Rot. Bonds4

About (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate

(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate (PubChem CID 90450869) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate
PubChem CID90450869
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC Name(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate
SMILESCc1cnc2nc(-c3cc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H14ClN5O4/c1-11-8-17-19(22-10-11)25-18(24-17)15-9-12(2-7-16(15)21)23-20(27)30-14-5-3-13(4-6-14)26(28)29/h2-10H,1H3,(H,23,27)(H,22,24,25)
InChIKeyGLQFNEGOOOJAER-UHFFFAOYSA-N
XLogP5.11
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.11
H-Bond Donors ≤ 52
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 (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate (CID 90450869) is (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate is Cc1cnc2nc(-c3cc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)ccc3Cl)[nH]c2c1.
What is the InChIKey of (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate?
The InChIKey is GLQFNEGOOOJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c1-11-8-17-19(22-10-11)25-18(24-17)15-9-12(2-7-16(15)21)23-20(27)30-14-5-3-13(4-6-14)26(28)29/h2-10H,1H3,(H,23,27)(H,22,24,25).
What are the key properties of (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate?
(4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate has a molecular weight of 423.82 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamate is sourced from PubChem (CID 90450869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).