(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone

C12H14ClN3O3 — CID 103576019

IUPAC(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1N
InChIInChI=1S/C12H14ClN3O3/c1-7-5-15(6-9(7)14)12(17)11-8(13)3-2-4-10(11)16(18)19/h2-4,7,9H,5-6,14H2,1H3
InChIKeyNDQQHVLTWFUCJO-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.67
Rot. Bonds2

About (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone

(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone (PubChem CID 103576019) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
PubChem CID103576019
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1N
InChIInChI=1S/C12H14ClN3O3/c1-7-5-15(6-9(7)14)12(17)11-8(13)3-2-4-10(11)16(18)19/h2-4,7,9H,5-6,14H2,1H3
InChIKeyNDQQHVLTWFUCJO-UHFFFAOYSA-N
XLogP1.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.67
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-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
2-chloro-6-nitrobenzoic acid
CID 170923318
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 114801490

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone (CID 103576019) is (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The canonical SMILES for (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone is CC1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1N.
What is the InChIKey of (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
The InChIKey is NDQQHVLTWFUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-7-5-15(6-9(7)14)12(17)11-8(13)3-2-4-10(11)16(18)19/h2-4,7,9H,5-6,14H2,1H3.
What are the key properties of (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone?
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone has a molecular weight of 283.71 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone is sourced from PubChem (CID 103576019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).