(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine

C9H11ClN4O3 — CID 141056715

IUPAC(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine
SMILESCN/C(=C\[N+](=O)[O-])C(C)Oc1cnc(Cl)nc1
InChIInChI=1S/C9H11ClN4O3/c1-6(8(11-2)5-14(15)16)17-7-3-12-9(10)13-4-7/h3-6,11H,1-2H3/b8-5-
InChIKeyYHIKNDXOPLJSHR-YVMONPNESA-N
MW258.67 g/mol
LogP1.23
Rot. Bonds5

About (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine

(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine (PubChem CID 141056715) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.67 g/mol. Its IUPAC name is (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine.

Molecular Properties

Compound Name(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine
PubChem CID141056715
Molecular FormulaC9H11ClN4O3
Molecular Weight258.67 g/mol
Exact Mass258.05
IUPAC Name(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine
SMILESCN/C(=C\[N+](=O)[O-])C(C)Oc1cnc(Cl)nc1
InChIInChI=1S/C9H11ClN4O3/c1-6(8(11-2)5-14(15)16)17-7-3-12-9(10)13-4-7/h3-6,11H,1-2H3/b8-5-
InChIKeyYHIKNDXOPLJSHR-YVMONPNESA-N
XLogP1.23
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
CID 87286514
(E)-1-N'-(2-chloro-1,3-thiazol-5-yl)-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 67757903
3-(5,6-dichloro-3-pyridinyl)-N-methyl-1-nitroprop-1-en-2-amine
CID 173049453
2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-N-methylpropanamide
CID 79799827
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-chloro-N-methylpyrimidine-5-carboxamide;formic acid
CID 175908373
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
CID 114265069
N-methyl-2-(1-methylpyrazol-4-yl)oxypropanamide
CID 116793988
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine?
The IUPAC name of (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine (CID 141056715) is (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine.
What is the SMILES notation for (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine?
The canonical SMILES for (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine is CN/C(=C\[N+](=O)[O-])C(C)Oc1cnc(Cl)nc1.
What is the InChIKey of (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine?
The InChIKey is YHIKNDXOPLJSHR-YVMONPNESA-N. The full InChI is InChI=1S/C9H11ClN4O3/c1-6(8(11-2)5-14(15)16)17-7-3-12-9(10)13-4-7/h3-6,11H,1-2H3/b8-5-.
What are the key properties of (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine?
(Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine has a molecular weight of 258.67 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloropyrimidin-5-yl)oxy-N-methyl-1-nitrobut-1-en-2-amine is sourced from PubChem (CID 141056715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).