(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate

C13H10ClN3O4 — CID 100765084

IUPAC(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
SMILESNc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C13H10ClN3O4/c14-10-2-1-9(6-11(10)17(19)20)13(18)21-7-8-3-4-16-12(15)5-8/h1-6H,7H2,(H2,15,16)
InChIKeyCFLWGTPBLDJRSA-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.58
Rot. Bonds4

About (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate

(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 100765084) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
PubChem CID100765084
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
SMILESNc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C13H10ClN3O4/c14-10-2-1-9(6-11(10)17(19)20)13(18)21-7-8-3-4-16-12(15)5-8/h1-6H,7H2,(H2,15,16)
InChIKeyCFLWGTPBLDJRSA-UHFFFAOYSA-N
XLogP2.58
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.58
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'}

Analyze (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-nitrobenzoate
CID 31047836
4-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466940
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
2-amino-N-(4-chloro-3-nitrophenyl)pyridine-4-carboxamide
CID 107812124
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate (CID 100765084) is (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate is Nc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccn1.
What is the InChIKey of (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is CFLWGTPBLDJRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-10-2-1-9(6-11(10)17(19)20)13(18)21-7-8-3-4-16-12(15)5-8/h1-6H,7H2,(H2,15,16).
What are the key properties of (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate?
(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 307.69 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 100765084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).