(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

C12H20F2N6O3 — CID 22287746

IUPAC(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(C)(NCC(F)(F)CN)/C(CCn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C12H20F2N6O3/c1-11(2,17-8-12(13,14)7-15)9(18-21)3-5-19-6-4-16-10(19)20(22)23/h4,6,17,21H,3,5,7-8,15H2,1-2H3/b18-9+
InChIKeyAPTYNHGSWDSIPQ-GIJQJNRQSA-N
MW334.33 g/mol
LogP0.97
Rot. Bonds9

About (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine

(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (PubChem CID 22287746) has the molecular formula C12H20F2N6O3 and a molecular weight of 334.33 g/mol. Its IUPAC name is (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
PubChem CID22287746
Molecular FormulaC12H20F2N6O3
Molecular Weight334.33 g/mol
Exact Mass334.16
IUPAC Name(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
SMILESCC(C)(NCC(F)(F)CN)/C(CCn1ccnc1[N+](=O)[O-])=N/O
InChIInChI=1S/C12H20F2N6O3/c1-11(2,17-8-12(13,14)7-15)9(18-21)3-5-19-6-4-16-10(19)20(22)23/h4,6,17,21H,3,5,7-8,15H2,1-2H3/b18-9+
InChIKeyAPTYNHGSWDSIPQ-GIJQJNRQSA-N
XLogP0.97
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine (CID 22287746) is (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is CC(C)(NCC(F)(F)CN)/C(CCn1ccnc1[N+](=O)[O-])=N/O.
What is the InChIKey of (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
The InChIKey is APTYNHGSWDSIPQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H20F2N6O3/c1-11(2,17-8-12(13,14)7-15)9(18-21)3-5-19-6-4-16-10(19)20(22)23/h4,6,17,21H,3,5,7-8,15H2,1-2H3/b18-9+.
What are the key properties of (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine?
(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine has a molecular weight of 334.33 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 22287746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).