2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid

C14H17NO5 — CID 66940640

IUPAC2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc([N+](=O)[O-])c(OCC2CC2)c1
InChIInChI=1S/C14H17NO5/c1-2-11(14(16)17)10-5-6-12(15(18)19)13(7-10)20-8-9-3-4-9/h5-7,9,11H,2-4,8H2,1H3,(H,16,17)
InChIKeyFDHCPQRJEYIIQC-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.96
Rot. Bonds7

About 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid

2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid (PubChem CID 66940640) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
PubChem CID66940640
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc([N+](=O)[O-])c(OCC2CC2)c1
InChIInChI=1S/C14H17NO5/c1-2-11(14(16)17)10-5-6-12(15(18)19)13(7-10)20-8-9-3-4-9/h5-7,9,11H,2-4,8H2,1H3,(H,16,17)
InChIKeyFDHCPQRJEYIIQC-UHFFFAOYSA-N
XLogP2.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.96
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

2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
CID 66940615
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid (CID 66940640) is 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid is CCC(C(=O)O)c1ccc([N+](=O)[O-])c(OCC2CC2)c1.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid?
The InChIKey is FDHCPQRJEYIIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-11(14(16)17)10-5-6-12(15(18)19)13(7-10)20-8-9-3-4-9/h5-7,9,11H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid?
2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid has a molecular weight of 279.29 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid is sourced from PubChem (CID 66940640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).