5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline

C12H16ClN3O2 — CID 106026701

IUPAC5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
SMILESCN1CCCC1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O2/c1-15-6-2-3-10(15)8-14-11-7-9(13)4-5-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyCCGJQSGZYYEPBZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.75
Rot. Bonds4

About 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline

5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline (PubChem CID 106026701) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
PubChem CID106026701
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
SMILESCN1CCCC1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O2/c1-15-6-2-3-10(15)8-14-11-7-9(13)4-5-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyCCGJQSGZYYEPBZ-UHFFFAOYSA-N
XLogP2.75
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.75
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

5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928451
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline (CID 106026701) is 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline is CN1CCCC1CNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline?
The InChIKey is CCGJQSGZYYEPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-15-6-2-3-10(15)8-14-11-7-9(13)4-5-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline?
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline has a molecular weight of 269.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 106026701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).