2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid

C10H8N2O5 — CID 137477444

IUPAC2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc(C(C#N)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-17-9-4-6(7(5-11)10(13)14)2-3-8(9)12(15)16/h2-4,7H,1H3,(H,13,14)
InChIKeyBZSCBVSRTFDHDH-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.30
Rot. Bonds4

About 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid

2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid (PubChem CID 137477444) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
PubChem CID137477444
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
SMILESCOc1cc(C(C#N)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-17-9-4-6(7(5-11)10(13)14)2-3-8(9)12(15)16/h2-4,7H,1H3,(H,13,14)
InChIKeyBZSCBVSRTFDHDH-UHFFFAOYSA-N
XLogP1.30
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
2-cyano-2-(4-methyl-2-nitrophenyl)acetic acid
CID 69089750
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid?
The IUPAC name of 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid (CID 137477444) is 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid?
The canonical SMILES for 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid is COc1cc(C(C#N)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid?
The InChIKey is BZSCBVSRTFDHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-17-9-4-6(7(5-11)10(13)14)2-3-8(9)12(15)16/h2-4,7H,1H3,(H,13,14).
What are the key properties of 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid?
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid has a molecular weight of 236.18 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid is sourced from PubChem (CID 137477444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).