(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine

C14H18ClN3O3 — CID 114509523

IUPAC(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC/C1=N\O
InChIInChI=1S/C14H18ClN3O3/c1-2-10-8-17(7-6-13(10)16-19)9-11-12(15)4-3-5-14(11)18(20)21/h3-5,10,19H,2,6-9H2,1H3/b16-13+
InChIKeyCRWXNRDIPZKDSW-DTQAZKPQSA-N
MW311.77 g/mol
LogP3.31
Rot. Bonds4

About (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine

(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine (PubChem CID 114509523) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
PubChem CID114509523
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC/C1=N\O
InChIInChI=1S/C14H18ClN3O3/c1-2-10-8-17(7-6-13(10)16-19)9-11-12(15)4-3-5-14(11)18(20)21/h3-5,10,19H,2,6-9H2,1H3/b16-13+
InChIKeyCRWXNRDIPZKDSW-DTQAZKPQSA-N
XLogP3.31
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 114509534
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63745665
2-[1-[(2-chloro-6-nitrophenyl)methyl]piperidin-2-yl]acetic acid
CID 63747020
(NE)-N-[3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102876942
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 114509607
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
CID 95981229
N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 63745282
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine (CID 114509523) is (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine is CCC1CN(Cc2c(Cl)cccc2[N+](=O)[O-])CC/C1=N\O.
What is the InChIKey of (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is CRWXNRDIPZKDSW-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-10-8-17(7-6-13(10)16-19)9-11-12(15)4-3-5-14(11)18(20)21/h3-5,10,19H,2,6-9H2,1H3/b16-13+.
What are the key properties of (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine?
(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 311.77 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 114509523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).