(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone

C14H18ClN3O3 — CID 107200592

IUPAC(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C14H18ClN3O3/c1-9-5-3-2-4-6-17(9)14(19)11-7-10(18(20)21)8-12(15)13(11)16/h7-9H,2-6,16H2,1H3
InChIKeyCACBQXBHPXOHSV-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.24
Rot. Bonds2

About (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone

(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone (PubChem CID 107200592) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
PubChem CID107200592
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C14H18ClN3O3/c1-9-5-3-2-4-6-17(9)14(19)11-7-10(18(20)21)8-12(15)13(11)16/h7-9H,2-6,16H2,1H3
InChIKeyCACBQXBHPXOHSV-UHFFFAOYSA-N
XLogP3.24
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.24
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

(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 107200904
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone (CID 107200592) is (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone is CC1CCCCCN1C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone?
The InChIKey is CACBQXBHPXOHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-5-3-2-4-6-17(9)14(19)11-7-10(18(20)21)8-12(15)13(11)16/h7-9H,2-6,16H2,1H3.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone?
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone has a molecular weight of 311.77 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 107200592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).