(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone

C14H16ClN3O3 — CID 115931036

IUPAC(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H16ClN3O3/c15-13-11(2-1-3-12(13)18(20)21)14(19)17-8-6-16(7-9-17)10-4-5-10/h1-3,10H,4-9H2
InChIKeyKDLHUVZLTYQEQB-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.17
Rot. Bonds3

About (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone

(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 115931036) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
PubChem CID115931036
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H16ClN3O3/c15-13-11(2-1-3-12(13)18(20)21)14(19)17-8-6-16(7-9-17)10-4-5-10/h1-3,10H,4-9H2
InChIKeyKDLHUVZLTYQEQB-UHFFFAOYSA-N
XLogP2.17
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
(2,3-dichlorophenyl)-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819175
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
2-chloro-3-nitrobenzoyl bromide
CID 139677086
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone (CID 115931036) is (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1Cl)N1CCN(C2CC2)CC1.
What is the InChIKey of (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is KDLHUVZLTYQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-13-11(2-1-3-12(13)18(20)21)14(19)17-8-6-16(7-9-17)10-4-5-10/h1-3,10H,4-9H2.
What are the key properties of (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 309.75 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 115931036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).