2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid

C9H8ClNO5 — CID 171003063

IUPAC2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c(CC(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO5/c1-16-8-4-7(11(14)15)5(2-6(8)10)3-9(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKeyNQAPBSGHBFQDNX-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.88
Rot. Bonds4

About 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid

2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid (PubChem CID 171003063) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
PubChem CID171003063
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c(CC(=O)O)cc1Cl
InChIInChI=1S/C9H8ClNO5/c1-16-8-4-7(11(14)15)5(2-6(8)10)3-9(12)13/h2,4H,3H2,1H3,(H,12,13)
InChIKeyNQAPBSGHBFQDNX-UHFFFAOYSA-N
XLogP1.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.88
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-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-(5-chloro-2-fluoro-4-methoxyphenyl)acetic acid
CID 56840543
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid (CID 171003063) is 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid is COc1cc([N+](=O)[O-])c(CC(=O)O)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid?
The InChIKey is NQAPBSGHBFQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-16-8-4-7(11(14)15)5(2-6(8)10)3-9(12)13/h2,4H,3H2,1H3,(H,12,13).
What are the key properties of 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid?
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid has a molecular weight of 245.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid is sourced from PubChem (CID 171003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).