2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide

C12H15ClN4O3 — CID 169367449

IUPAC2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3/c13-8-12(14)15-10-7-9(1-2-11(10)17(18)19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H2,14,15)
InChIKeyRNYXZMFPKFSHSR-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.66
Rot. Bonds4

About 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide

2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide (PubChem CID 169367449) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
PubChem CID169367449
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
SMILESN/C(CCl)=N/c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3/c13-8-12(14)15-10-7-9(1-2-11(10)17(18)19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H2,14,15)
InChIKeyRNYXZMFPKFSHSR-UHFFFAOYSA-N
XLogP1.66
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[3-(chloromethyl)-4-nitrophenyl]-1,4-oxazepane
CID 114057867
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
2-chloro-N'-(2,4-dinitro-5-piperidin-1-ylphenyl)ethanimidamide
CID 169369027
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
2-chloro-N'-(3-chloro-2-morpholin-4-ylphenyl)ethanimidamide
CID 169367595
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide (CID 169367449) is 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide is N/C(CCl)=N/c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide?
The InChIKey is RNYXZMFPKFSHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-8-12(14)15-10-7-9(1-2-11(10)17(18)19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H2,14,15).
What are the key properties of 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide?
2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide has a molecular weight of 298.73 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide is sourced from PubChem (CID 169367449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).