1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone

C15H18N2O3 — CID 64520771

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C15H18N2O3/c1-10(18)14-8-13(17(19)20)6-7-15(14)16(12-4-5-12)9-11-2-3-11/h6-8,11-12H,2-5,9H2,1H3
InChIKeyAIMDSHGPLGWRGM-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.18
Rot. Bonds6

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone

1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone (PubChem CID 64520771) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
PubChem CID64520771
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C15H18N2O3/c1-10(18)14-8-13(17(19)20)6-7-15(14)16(12-4-5-12)9-11-2-3-11/h6-8,11-12H,2-5,9H2,1H3
InChIKeyAIMDSHGPLGWRGM-UHFFFAOYSA-N
XLogP3.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
1-[2-[cyclopropyl(cyclopropylmethyl)amino]phenyl]ethanone
CID 64520568
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
CID 107929043
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone (CID 64520771) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone?
The InChIKey is AIMDSHGPLGWRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(18)14-8-13(17(19)20)6-7-15(14)16(12-4-5-12)9-11-2-3-11/h6-8,11-12H,2-5,9H2,1H3.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone has a molecular weight of 274.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 64520771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).