1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone

C16H23N3O3 — CID 100759288

IUPAC1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
SMILESCCCN1CC[C@@H](CNc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C16H23N3O3/c1-3-7-18-8-6-13(11-18)10-17-14-4-5-16(19(21)22)15(9-14)12(2)20/h4-5,9,13,17H,3,6-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyRZHGVBKPXDJNDB-ZDUSSCGKSA-N
MW305.38 g/mol
LogP2.94
Rot. Bonds7

About 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone

1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone (PubChem CID 100759288) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
PubChem CID100759288
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
SMILESCCCN1CC[C@@H](CNc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1
InChIInChI=1S/C16H23N3O3/c1-3-7-18-8-6-13(11-18)10-17-14-4-5-16(19(21)22)15(9-14)12(2)20/h4-5,9,13,17H,3,6-8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyRZHGVBKPXDJNDB-ZDUSSCGKSA-N
XLogP2.94
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.94
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

1-[5-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methylamino]-2-nitrophenyl]ethanone
CID 100760294
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
5-[(4-methylcyclohexyl)methylamino]-2-nitrobenzoic acid
CID 63244434
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
[5-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133275217
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-(cyclopropylmethyl)-N-methyl-2-nitro-5-(propylamino)benzamide
CID 62180251
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone?
The IUPAC name of 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone (CID 100759288) is 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone is CCCN1CC[C@@H](CNc2ccc([N+](=O)[O-])c(C(C)=O)c2)C1.
What is the InChIKey of 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone?
The InChIKey is RZHGVBKPXDJNDB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-7-18-8-6-13(11-18)10-17-14-4-5-16(19(21)22)15(9-14)12(2)20/h4-5,9,13,17H,3,6-8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone?
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone has a molecular weight of 305.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone is sourced from PubChem (CID 100759288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).