5-chloro-4-methoxy-2-nitrobenzoic acid

C8H6ClNO5 — CID 21388739

IUPAC5-chloro-4-methoxy-2-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)O)cc1Cl
InChIInChI=1S/C8H6ClNO5/c1-15-7-3-6(10(13)14)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyQZKVJACTTRHZGN-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.96
Rot. Bonds3

About 5-chloro-4-methoxy-2-nitrobenzoic acid

5-chloro-4-methoxy-2-nitrobenzoic acid (PubChem CID 21388739) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is 5-chloro-4-methoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-methoxy-2-nitrobenzoic acid
PubChem CID21388739
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name5-chloro-4-methoxy-2-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)O)cc1Cl
InChIInChI=1S/C8H6ClNO5/c1-15-7-3-6(10(13)14)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12)
InChIKeyQZKVJACTTRHZGN-UHFFFAOYSA-N
XLogP1.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.96
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

4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
CID 156673633
CID 156673633
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methoxy-2-nitrobenzoic acid?
The IUPAC name of 5-chloro-4-methoxy-2-nitrobenzoic acid (CID 21388739) is 5-chloro-4-methoxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-chloro-4-methoxy-2-nitrobenzoic acid?
The canonical SMILES for 5-chloro-4-methoxy-2-nitrobenzoic acid is COc1cc([N+](=O)[O-])c(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-4-methoxy-2-nitrobenzoic acid?
The InChIKey is QZKVJACTTRHZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5/c1-15-7-3-6(10(13)14)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12).
What are the key properties of 5-chloro-4-methoxy-2-nitrobenzoic acid?
5-chloro-4-methoxy-2-nitrobenzoic acid has a molecular weight of 231.59 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methoxy-2-nitrobenzoic acid is sourced from PubChem (CID 21388739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).