2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid

C14H10ClNO5 — CID 107341341

IUPAC2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCc2cccc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-4-1-3-9(7-10)8-21-12-6-2-5-11(16(19)20)13(12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyFMKFRWBECDZTAL-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid

2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid (PubChem CID 107341341) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
PubChem CID107341341
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCc2cccc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-4-1-3-9(7-10)8-21-12-6-2-5-11(16(19)20)13(12)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyFMKFRWBECDZTAL-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid
CID 114403301
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684
2-nitro-6-octadecoxybenzoic acid
CID 68844040
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid (CID 107341341) is 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid is O=C(O)c1c(OCc2cccc(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid?
The InChIKey is FMKFRWBECDZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-10-4-1-3-9(7-10)8-21-12-6-2-5-11(16(19)20)13(12)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid?
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid has a molecular weight of 307.69 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).