1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid

C14H18N2O5 — CID 115450458

IUPAC1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1cc(NCC2(C(=O)O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-2-5-21-12-7-10(6-11(8-12)16(19)20)15-9-14(3-4-14)13(17)18/h6-8,15H,2-5,9H2,1H3,(H,17,18)
InChIKeyCRCFTKCHFKRZHU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.66
Rot. Bonds8

About 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid

1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450458) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115450458
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1cc(NCC2(C(=O)O)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-2-5-21-12-7-10(6-11(8-12)16(19)20)15-9-14(3-4-14)13(17)18/h6-8,15H,2-5,9H2,1H3,(H,17,18)
InChIKeyCRCFTKCHFKRZHU-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline
CID 80732262
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid (CID 115450458) is 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid is CCCOc1cc(NCC2(C(=O)O)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CRCFTKCHFKRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-5-21-12-7-10(6-11(8-12)16(19)20)15-9-14(3-4-14)13(17)18/h6-8,15H,2-5,9H2,1H3,(H,17,18).
What are the key properties of 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).