(2-nitrophenyl)methyl 3-chlorobenzoate

C14H10ClNO4 — CID 7838586

IUPAC(2-nitrophenyl)methyl 3-chlorobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNO4/c15-12-6-3-5-10(8-12)14(17)20-9-11-4-1-2-7-13(11)16(18)19/h1-8H,9H2
InChIKeyFOOLTHKVLXBZQI-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.61
Rot. Bonds4

About (2-nitrophenyl)methyl 3-chlorobenzoate

(2-nitrophenyl)methyl 3-chlorobenzoate (PubChem CID 7838586) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-chlorobenzoate
PubChem CID7838586
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name(2-nitrophenyl)methyl 3-chlorobenzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H10ClNO4/c15-12-6-3-5-10(8-12)14(17)20-9-11-4-1-2-7-13(11)16(18)19/h1-8H,9H2
InChIKeyFOOLTHKVLXBZQI-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126184966
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-chlorobenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3-chlorobenzoate (CID 7838586) is (2-nitrophenyl)methyl 3-chlorobenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-chlorobenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3-chlorobenzoate is O=C(OCc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of (2-nitrophenyl)methyl 3-chlorobenzoate?
The InChIKey is FOOLTHKVLXBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-12-6-3-5-10(8-12)14(17)20-9-11-4-1-2-7-13(11)16(18)19/h1-8H,9H2.
What are the key properties of (2-nitrophenyl)methyl 3-chlorobenzoate?
(2-nitrophenyl)methyl 3-chlorobenzoate has a molecular weight of 291.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-chlorobenzoate is sourced from PubChem (CID 7838586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).