[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea

C14H13N5O5 — CID 168533154

IUPAC[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O5/c1-23-12-7-9(8-17-18-14(15)20)4-5-11(12)24-13-10(19(21)22)3-2-6-16-13/h2-8H,1H3,(H3,15,18,20)
InChIKeyWXJBFHKNFOWKMW-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.79
Rot. Bonds6

About [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea

[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea (PubChem CID 168533154) has the molecular formula C14H13N5O5 and a molecular weight of 331.29 g/mol. Its IUPAC name is [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea
PubChem CID168533154
Molecular FormulaC14H13N5O5
Molecular Weight331.29 g/mol
Exact Mass331.09
IUPAC Name[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O5/c1-23-12-7-9(8-17-18-14(15)20)4-5-11(12)24-13-10(19(21)22)3-2-6-16-13/h2-8H,1H3,(H3,15,18,20)
InChIKeyWXJBFHKNFOWKMW-UHFFFAOYSA-N
XLogP1.79
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572787
[(3,4-dinitrophenyl)methylideneamino]urea
CID 168533904
2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621493
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 5335969

Frequently Asked Questions

What is the IUPAC name of [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea?
The IUPAC name of [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea (CID 168533154) is [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea?
The InChIKey is WXJBFHKNFOWKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O5/c1-23-12-7-9(8-17-18-14(15)20)4-5-11(12)24-13-10(19(21)22)3-2-6-16-13/h2-8H,1H3,(H3,15,18,20).
What are the key properties of [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea?
[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea has a molecular weight of 331.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 168533154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).