(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone

C12H14ClN3O3 — CID 62160321

IUPAC(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)c(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14ClN3O3/c1-7-2-3-15(6-7)12(17)8-4-9(13)11(14)10(5-8)16(18)19/h4-5,7H,2-3,6,14H2,1H3
InChIKeyKZDXRVFTKPARIE-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.31
Rot. Bonds2

About (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone

(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 62160321) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID62160321
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)c(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14ClN3O3/c1-7-2-3-15(6-7)12(17)8-4-9(13)11(14)10(5-8)16(18)19/h4-5,7H,2-3,6,14H2,1H3
InChIKeyKZDXRVFTKPARIE-UHFFFAOYSA-N
XLogP2.31
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
CID 62187353
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
(4-amino-3,5-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 63185506
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
(3,4-dichloro-5-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61053029
(4-amino-3,5-dichlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112548037

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 62160321) is (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone is CC1CCN(C(=O)c2cc(Cl)c(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is KZDXRVFTKPARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-7-2-3-15(6-7)12(17)8-4-9(13)11(14)10(5-8)16(18)19/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone?
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 283.72 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62160321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).